1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one

C15H15F3N4O2 — CID 142112852

IUPAC1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nc(-c2cnccc2C(F)(F)F)no1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)11-5-6-19-8-10(11)14-20-12(24-21-14)9-22-7-3-1-2-4-13(22)23/h5-6,8H,1-4,7,9H2
InChIKeyHOYLNQOCQZCGQI-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.05
Rot. Bonds3

About 1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one

1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one (PubChem CID 142112852) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one
PubChem CID142112852
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1nc(-c2cnccc2C(F)(F)F)no1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)11-5-6-19-8-10(11)14-20-12(24-21-14)9-22-7-3-1-2-4-13(22)23/h5-6,8H,1-4,7,9H2
InChIKeyHOYLNQOCQZCGQI-UHFFFAOYSA-N
XLogP3.05
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one (CID 142112852) is 1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one is O=C1CCCCCN1Cc1nc(-c2cnccc2C(F)(F)F)no1.
What is the InChIKey of 1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one?
The InChIKey is HOYLNQOCQZCGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c16-15(17,18)11-5-6-19-8-10(11)14-20-12(24-21-14)9-22-7-3-1-2-4-13(22)23/h5-6,8H,1-4,7,9H2.
What are the key properties of 1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one?
1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one has a molecular weight of 340.31 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one is sourced from PubChem (CID 142112852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).